title: A direct method to calculate thermal conductivity and its application in solid HMX.
abstract: The calculation of thermal conductivity for complex material systems is a challenging problem in computational materials science. Its key point is to calculate heat flux. In this work, we derive a concise formula for this purpose based on the equation of motion and then use it to study the thermal conduction properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), which is a widely used plastic-bonded explosive (PBX). The results are in fair agreement with experiments and show a distinct thermal conduction anisotropy for HMX single crystals. Then we investigate some key issues of thermal conductivity, such as its temperature-dependence and composition-dependence. A series of interesting results are obtained.
authors.affiliation: Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088, People's Republic of China.
authors.forename: Y
authors.initials: Y
authors.lastname: Long
authors.forename: J
authors.initials: J
authors.lastname: Chen
authors.forename: Y G
authors.initials: YG
authors.lastname: Liu
authors.forename: F D
authors.initials: FD
authors.lastname: Nie
authors.forename: J S
authors.initials: JS
authors.lastname: Sun